ergo
fun-becke.c File Reference
#include <math.h>
#include <stddef.h>
#include "functionals.h"

Macros

#define __CVERSION__
 

Functions

static int becke_isgga (void)
 
static int becke_read (const char *conf_line)
 
static real becke_energy (const FunDensProp *dens_prop)
 
static void becke_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
 
static void becke_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
 
static void becke_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
 
static void becke_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)
 

Variables

Functional BeckeFunctional
 
static const real BECKE_THRESHOLD = 1e-14
 
static const real BETA = 0.0042
 

Detailed Description

implementation of Becke(88) functional and its derivatives. or exactly: Becke GGA correction to the functional. (total Becke(88) energy is E_LDA+E_BCK). (c) Pawel Salek, pawsa.nosp@m.@the.nosp@m.ochem.nosp@m..kth.nosp@m..se, aug 2001 Z. Rinkevicius adapted for open shell systems: energy, first derivatives. NOTE: this file may seem unnecessarily complex but the structure does pay off when implementing multiple functionals depending on different parameters.

Macro Definition Documentation

◆ __CVERSION__

#define __CVERSION__

Function Documentation

◆ becke_energy()

static real becke_energy ( const FunDensProp dens_prop)
static

◆ becke_first()

◆ becke_fourth()

◆ becke_isgga()

static int becke_isgga ( void  )
static

◆ becke_read()

static int becke_read ( const char *  conf_line)
static

References fun_set_hf_weight.

◆ becke_second()

◆ becke_third()

Variable Documentation

◆ BECKE_THRESHOLD

const real BECKE_THRESHOLD = 1e-14
static

◆ BeckeFunctional

◆ BETA

const real BETA = 0.0042
static
becke_energy
static real becke_energy(const FunDensProp *dens_prop)
Definition: fun-becke.c:94
becke_first
static void becke_first(FunFirstFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:119
becke_isgga
static int becke_isgga(void)
Definition: fun-becke.c:50
becke_second
static void becke_second(FunSecondFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:161
becke_third
static void becke_third(FunThirdFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:273
becke_fourth
static void becke_fourth(FunFourthFuncDrv *ds, real factor, const FunDensProp *dens_prop)
Definition: fun-becke.c:431
becke_read
static int becke_read(const char *conf_line)
Definition: fun-becke.c:77